CID 14999640

98441-66-8

Structural Information

Molecular Formula
C26H31NO6S
SMILES
CC(C)(C)OC(=O)CCSCC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C26H31NO6S/c1-26(2,3)33-23(28)13-15-34-14-12-22(24(29)30)27-25(31)32-16-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,21-22H,12-16H2,1-3H3,(H,27,31)(H,29,30)/t22-/m0/s1
InChIKey
DUXGLVRYGWZGES-QFIPXVFZSA-N
Compound name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

485.1872 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.19448 215.2
[M+Na]+ 508.17642 221.0
[M+NH4]+ 503.22102 219.1
[M+K]+ 524.15036 217.1
[M-H]- 484.17992 214.0
[M+Na-2H]- 506.16187 215.2
[M]+ 485.18665 215.7
[M]- 485.18775 215.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe